Dear Wien2k Users,
While performing the Optical Properties Calculation for Cu2ZnGeS4 bulk system I
have received this error. The k-points calculated by mBJ calculations are 102.
When I change the value of 99999 which is the value of NKMAX in Cu2ZnGeS4.inop
file to some higher number more than K points i.e say 150, then this error is
observed:
Commandline: x optic -c
Program input is: ""
emin,emax,nbvalmax -5.00000000000000 3.00000000000000 9999
creating ust
kmin,kmax -10 -10 -20 10 10
20
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Stack trace terminated abnormally.
78.440u 1.673s 1:20.85 99.0% 0+0k 0+0io 0pf+0w
error: command /root/Wien2k_11.1/opticc optic.def failed
Please suggest the required modification.
Warm Regards
Dr. Amit Soni
Associate Professor
Department of Electrical & Electronics Engg.
Manipal University,
Jaipur
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